Alternatives and similar repositories for gimlet

Users that are interested in gimlet are comparing it to the libraries listed below

• lukasturcani / vabene
  Make valid molecular graphs!
  ☆23Updated last year
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 8 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆13Updated 3 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated 5 months ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated last month
• armsd / aRMSD
  open toolbox for structural comparison
  ☆13Updated 7 years ago
• mdtraj / nma
  Normal Mode Analysis for Macromolecules
  ☆17Updated 8 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆31Updated 2 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆18Updated 10 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• mehradans92 / shadyquant
  Shaded 😎 quantile plots
  ☆12Updated 3 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• mojaie / kiwiii
  (inactive) A web application client for chemical data analysis and visualization.
  ☆16Updated 3 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆11Updated 6 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 5 months ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆53Updated 3 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆18Updated last year